MMsINC Database Search


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MMsINC code: MMs02276831

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S=C(Nc1cc(OCC=C)c(OC)cc1)c1ccoc1C

InChI:

InChI=1/C16H17NO3S/c1-4-8-20-15-10-12(5-6-14(15)18-3)17-16(21)13-7-9-19-11(13)2/h4-7,9-10H,1,8H2,2-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.469 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -5.09886	SlogP: 3.94902	Reactive groups: 0

Topological Properties
Globularity: 0.0451704	Sterimol/B1: 2.54536	Sterimol/B2: 4.07012	Sterimol/B3: 4.71924
Sterimol/B4: 6.59002	Sterimol/L: 15.1709

Surface and Volume Properties
Accessible surface: 558.418	Positive charged surface: 323.494	Negative charged surface: 234.924	Volume: 291.25
Hydrophobic surface: 417.523	Hydrophilic surface: 140.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.